9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H30N4O4 — CID 97119687

IUPAC9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ncc(CC(=O)N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)c(=O)[nH]1
InChIInChI=1S/C21H30N4O4/c1-15-22-12-16(20(28)23-15)11-19(27)24-8-6-21(7-9-24)5-4-18(26)25(14-21)13-17-3-2-10-29-17/h12,17H,2-11,13-14H2,1H3,(H,22,23,28)/t17-/m1/s1
InChIKeyKHPLPCHLJNKJEO-QGZVFWFLSA-N
MW402.50 g/mol
LogP1.03
Rot. Bonds4

About 9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97119687) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97119687
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ncc(CC(=O)N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)c(=O)[nH]1
InChIInChI=1S/C21H30N4O4/c1-15-22-12-16(20(28)23-15)11-19(27)24-8-6-21(7-9-24)5-4-18(26)25(14-21)13-17-3-2-10-29-17/h12,17H,2-11,13-14H2,1H3,(H,22,23,28)/t17-/m1/s1
InChIKeyKHPLPCHLJNKJEO-QGZVFWFLSA-N
XLogP1.03
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97119687) is 9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1ncc(CC(=O)N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)c(=O)[nH]1.
What is the InChIKey of 9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KHPLPCHLJNKJEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-15-22-12-16(20(28)23-15)11-19(27)24-8-6-21(7-9-24)5-4-18(26)25(14-21)13-17-3-2-10-29-17/h12,17H,2-11,13-14H2,1H3,(H,22,23,28)/t17-/m1/s1.
What are the key properties of 9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 402.50 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97119687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).